GENERAL INFO

Title: 000019456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -322.834317223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5996 3.2341 -0.2203 3.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3148 -44.3555 -46.2952 0.0184 -1.7134 -0.1870

JOB |

Energies

Energy Value Units
SCF Done: -322.834326338 Eh
Zero-point correction 0.156255 Eh
Thermal correction to Energy 0.165455 Eh
Thermal correction to Enthalpy 0.166399 Eh
Thermal correction to Gibbs Free Energy 0.122358 Eh
Sum of electronic and zero-point Energies -322.678072 Eh
Sum of electronic and thermal Energies -322.668872 Eh
Sum of electronic and thermal Enthalpies -322.667927 Eh
Sum of electronic and thermal Free Energies -322.711968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9627 3.0336 0.1048 3.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2697 -44.6078 -46.4064 -1.3440 -1.1193 0.4062

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